2-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate

C46H54N4O10-2 — CID 20710423

IUPAC2-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate
SMILESCCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(COC(C)=O)(COC(C)=O)N6)C4[O-])ccc(c23)N1
InChIInChI=1S/C46H54N4O10/c1-5-7-9-17-37(53)59-25-46(26-60-38(54)18-10-8-6-2)48-34-16-12-14-30-32(20-22-36(50-46)40(30)34)42-43(55)41(44(42)56)31-19-21-35-39-29(31)13-11-15-33(39)47-45(49-35,23-57-27(3)51)24-58-28(4)52/h11-16,19-22,41-44,47-50H,5-10,17-18,23-26H2,1-4H3/q-2
InChIKeyIGAMXHOHEDBTJT-UHFFFAOYSA-N
MW822.96 g/mol
LogP5.77
Rot. Bonds18

About 2-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate

2-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate (PubChem CID 20710423) has the molecular formula C46H54N4O10-2 and a molecular weight of 822.96 g/mol. Its IUPAC name is 2-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate
PubChem CID20710423
Molecular FormulaC46H54N4O10-2
Molecular Weight822.96 g/mol
Exact Mass822.39
IUPAC Name2-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate
SMILESCCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(COC(C)=O)(COC(C)=O)N6)C4[O-])ccc(c23)N1
InChIInChI=1S/C46H54N4O10/c1-5-7-9-17-37(53)59-25-46(26-60-38(54)18-10-8-6-2)48-34-16-12-14-30-32(20-22-36(50-46)40(30)34)42-43(55)41(44(42)56)31-19-21-35-39-29(31)13-11-15-33(39)47-45(49-35,23-57-27(3)51)24-58-28(4)52/h11-16,19-22,41-44,47-50H,5-10,17-18,23-26H2,1-4H3/q-2
InChIKeyIGAMXHOHEDBTJT-UHFFFAOYSA-N
XLogP5.77
TPSA199.44 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.96
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate?
The IUPAC name of 2-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate (CID 20710423) is 2-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate?
The canonical SMILES for 2-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate is CCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC(COC(C)=O)(COC(C)=O)N6)C4[O-])ccc(c23)N1.
What is the InChIKey of 2-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate?
The InChIKey is IGAMXHOHEDBTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N4O10/c1-5-7-9-17-37(53)59-25-46(26-60-38(54)18-10-8-6-2)48-34-16-12-14-30-32(20-22-36(50-46)40(30)34)42-43(55)41(44(42)56)31-19-21-35-39-29(31)13-11-15-33(39)47-45(49-35,23-57-27(3)51)24-58-28(4)52/h11-16,19-22,41-44,47-50H,5-10,17-18,23-26H2,1-4H3/q-2.
What are the key properties of 2-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate?
2-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate has a molecular weight of 822.96 g/mol, XLogP of 5.77, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(acetyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]cyclobutane-1,3-diolate is sourced from PubChem (CID 20710423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).